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Calculating carbon nanotube-catalyst adhesion strengths

Journal article
Authors Peter Larsson
Andreas J. Larsson
R. Ahuja
Feng Ding
Boris Yakobson
Haiming Duan
Arne Rosen
Kim Bolton
Volume 75
Issue 11
Pages 115419
ISSN 1098-0121
Publication year 2007
Published at Department of Physics (GU)
Pages 115419
Language en
Subject categories Physical Sciences, Condensed Matter Physics


Density-functional theory is used to assess the validity of modeling metal clusters as single atoms or rings of atoms when determining adhesion strengths between clusters and single-walled carbon nanotubes (SWNTs). Representing a cluster by a single atom or ring gives the correct trends in SWNT-cluster adhesion strengths (Fe approximate to Co>Ni), but the single-atom model yields incorrect minimum-energy structures for all three metals. We have found that this is because of directional bonding between the SWNT end and the metal cluster, which is captured in the ring model but not by the single atom. Hence, pairwise potential models that do not describe directional bonding correctly, and which are commonly used to study these systems, are expected to give incorrect minimum-energy structures.

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